2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine

C16H29F3N2 — CID 102725827

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine
SMILESCC(CN)(CCCC(F)(F)F)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H29F3N2/c1-15(12-20,9-5-10-16(17,18)19)21-11-4-7-13-6-2-3-8-14(13)21/h13-14H,2-12,20H2,1H3/t13-,14-,15?/m1/s1
InChIKeyIUGQYNDBLFVDAF-GRKKQISMSA-N
MW306.42 g/mol
LogP4.09
Rot. Bonds5

About 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine (PubChem CID 102725827) has the molecular formula C16H29F3N2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine
PubChem CID102725827
Molecular FormulaC16H29F3N2
Molecular Weight306.42 g/mol
Exact Mass306.23
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine
SMILESCC(CN)(CCCC(F)(F)F)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H29F3N2/c1-15(12-20,9-5-10-16(17,18)19)21-11-4-7-13-6-2-3-8-14(13)21/h13-14H,2-12,20H2,1H3/t13-,14-,15?/m1/s1
InChIKeyIUGQYNDBLFVDAF-GRKKQISMSA-N
XLogP4.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine (CID 102725827) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine is CC(CN)(CCCC(F)(F)F)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine?
The InChIKey is IUGQYNDBLFVDAF-GRKKQISMSA-N. The full InChI is InChI=1S/C16H29F3N2/c1-15(12-20,9-5-10-16(17,18)19)21-11-4-7-13-6-2-3-8-14(13)21/h13-14H,2-12,20H2,1H3/t13-,14-,15?/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine has a molecular weight of 306.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine is sourced from PubChem (CID 102725827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).